The potential energy states and mechanical properties of thermally cycled binary glasses

TL;DR

This study uses molecular dynamics simulations to explore how repeated thermal cycling affects the structural relaxation, potential energy, and mechanical properties of binary glasses, revealing saturation behavior and optimal thermal amplitudes.

Contribution

It provides new insights into the steady-state behavior and mechanical property optimization of thermally cycled binary glasses through detailed simulation analysis.

Findings

Potential energy decreases during initial cycles and saturates.

Mechanical properties like elastic modulus peak at specific thermal amplitudes.

Atoms largely return to their cages after each cycle, indicating limit cycles.

Abstract

The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with strongly non-additive cross interactions, which is annealed across the glass transition with different cooling rates and then exposed to one thousand thermal cycles at constant pressure. We found that during the first few hundred transient cycles, the potential energy minima after eachcycle gradually decrease and the structural relaxation proceeds via collective, irreversible displacements of atoms. With increasing cycle number, the amplitudes of the volume and potential energy oscillations are significantly reduced, and the potential energy minima saturate to a constant value that depends on the thermal amplitude and cooling rate. In the steady state, the glasses thermally expand and contract but most of the atoms return to theircages after each cycle, similar to limit cycles found in periodically driven amorphous materials. The results of tensile tests demonstrate that the elastic modulus and the yielding peak, evaluated after the thermal treatment, acquire maximum values at a particular thermal amplitude, which coincides with the minimum of the potential energy.